CID 53262275

L-erythro-3-methylmalyl-coa

Structural Information

Molecular Formula
C26H42N7O20P3S
SMILES
C[C@@H]([C@H](C(=O)O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t12-,13+,16+,17+,18+,19-,23+/m0/s1
InChIKey
OTENCPQKSBPYCM-IGVLTWCCSA-N
Compound name
(2R,3S)-4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-2-hydroxy-3-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

9
Patents

897.14185 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.14913 259.3
[M+Na]+ 920.13107 261.7
[M-H]- 896.13457 260.6
[M+NH4]+ 915.17567 260.1
[M+K]+ 936.10501 256.8
[M+H-H2O]+ 880.13911 242.7
[M+HCOO]- 942.14005 261.1
[M+CH3COO]- 956.15570 264.3
[M+Na-2H]- 918.11652 265.7
[M]+ 897.14130 262.6
[M]- 897.14240 262.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe